2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one

C26H28N6O — CID 21054485

IUPAC2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2ccn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIInChI=1S/C26H28N6O/c1-3-4-13-32-24-22(29-26(32)31-12-7-9-20(27)16-31)11-14-30(25(24)33)17-23-21-10-6-5-8-19(21)15-18(2)28-23/h5-6,8,10-11,14-15,20H,7,9,12-13,16-17,27H2,1-2H3
InChIKeyAUCOHJQQGOKUDK-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.05
Rot. Bonds4

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one (PubChem CID 21054485) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one
PubChem CID21054485
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one
SMILESCC#CCn1c(N2CCCC(N)C2)nc2ccn(Cc3nc(C)cc4ccccc34)c(=O)c21
InChIInChI=1S/C26H28N6O/c1-3-4-13-32-24-22(29-26(32)31-12-7-9-20(27)16-31)11-14-30(25(24)33)17-23-21-10-6-5-8-19(21)15-18(2)28-23/h5-6,8,10-11,14-15,20H,7,9,12-13,16-17,27H2,1-2H3
InChIKeyAUCOHJQQGOKUDK-UHFFFAOYSA-N
XLogP3.05
TPSA81.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Linagliptin
CID 10096344
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]-7,8-dihydroimidazo[2,1-b]purin-4-one
CID 57378228
(R)-2-(-3-amino-piperidin-1-yl)-3-(but-2-ynyl)-5-(4-methyl-quinazolin-2-ylmethyl)-3,5-dihydro-imidazo[4,5-d]pyridazin-4-one
CID 10003476
6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633277
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-7-methyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 44449149
8-(3-Aminopiperidin-1-yl)-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione
CID 57389748
2-(2-Aminoethylamino)-3-but-2-ynyl-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 44448988
2-(3-Aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 10321088
(R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-methyl-1-((3-methylisoquinolin-1-yl)methyl)-1H-purine-2,6(3H,7H)-dione
CID 10367502
2-(3-Amino-1-piperidinyl)-3-(2-butyn-1-yl)-3,5-dihydro-5-(1-naphthalenylmethyl)-4H-imidazo[4,5-d]pyridazin-4-one
CID 10432611
3-But-2-ynyl-2-(1,4-diazepan-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]imidazo[4,5-d]pyridazin-4-one
CID 11316670
1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(piperazin-1-yl)-xanthine
CID 11374531

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one (CID 21054485) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one is CC#CCn1c(N2CCCC(N)C2)nc2ccn(Cc3nc(C)cc4ccccc34)c(=O)c21.
What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one?
The InChIKey is AUCOHJQQGOKUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-3-4-13-32-24-22(29-26(32)31-12-7-9-20(27)16-31)11-14-30(25(24)33)17-23-21-10-6-5-8-19(21)15-18(2)28-23/h5-6,8,10-11,14-15,20H,7,9,12-13,16-17,27H2,1-2H3.
What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one?
2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one has a molecular weight of 440.55 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-5-[(3-methylisoquinolin-1-yl)methyl]imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 21054485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).